1-methyl-N-[3-(morpholin-4-yl)propyl]-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 619023
• Molecular Formular: C24H33N5O3S
• Molecular Mass: 471.61552
• Monoisotopic Mass: 471.23041094
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(sc1)CCCC3)C2)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1csc2c1CCCC2)C)NCCCN1CCOCC1
• InChI: InChI=1S/C24H33N5O3S/c1-27-20-7-10-29(24(31)19-16-33-21-6-3-2-5-17(19)21)15-18(20)22(26-27)23(30)25-8-4-9-28-11-13-32-14-12-28/h16H,2-15H2,1H3,(H,25,30)
• InChIKey: LSIZJAQADVYHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[3-(morpholin-4-yl)propyl]-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-[3-(morpholin-4-yl)propyl]-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-methyl-N-[3-(4-morpholinyl)propyl]-5-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.004136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43074566
• LogD (pH = 7.4): 1.7219088
• Log P: 1.8401656
• Molar Refractivity: 141.8315 cm^3
• Polarizability: 48.534306 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.43
• LOG S: -5.07
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6